Information card for entry 4022097

Structure parameters

• Formula: C50 H54 N6 O12 S2
• Calculated formula: C49.999 H54 N6 O12 S1.999
• Title of publication: Tandem Michael Addition/Amino-Nitrile Cyclization from 2-Formyl-1,4-DHP in the Synthesis of Novel Dihydroindolizine-Based Compounds
• Authors of publication: Štefan Marchalín; Barbora Baumlová; Peter Baran; Hassan Oulyadi; Adam Daïch
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 9114 - 9127
• a: 10.2841 ± 0.0016 Å
• b: 14.47 ± 0.002 Å
• c: 17.65 ± 0.003 Å
• α: 103.072 ± 0.003°
• β: 92.721 ± 0.003°
• γ: 90.565 ± 0.003°
• Cell volume: 2554.9 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1561
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1672
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No